GENERAL INFO
| Title: | Fluvalinate-tau_CONF151_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412251 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.732834 |
| F2 | C25 | 1.340445 |
| F3 | C25 | 1.336266 |
| F4 | C25 | 1.342945 |
| O5 | C14 | 1.343244 |
| O5 | C16 | 1.426788 |
| O6 | C14 | 1.195162 |
| O7 | C30 | 1.370511 |
| O7 | C26 | 1.355447 |
| N8 | H44 | 1.007523 |
| N8 | C15 | 1.364618 |
| N8 | C11 | 1.434252 |
| N9 | C27 | 1.148451 |
| C10 | C13 | 1.526021 |
| C10 | C12 | 1.525003 |
| C10 | H36 | 1.096514 |
| C10 | C11 | 1.540499 |
| C11 | H37 | 1.094447 |
| C11 | C14 | 1.524698 |
| C12 | H39 | 1.090081 |
| C12 | H40 | 1.092026 |
| C12 | H38 | 1.088840 |
| C13 | H42 | 1.089700 |
| C13 | H41 | 1.091606 |
| C13 | H43 | 1.090237 |
| C15 | C17 | 1.405484 |
| C15 | C18 | 1.400785 |
| C16 | H45 | 1.094582 |
| C16 | C19 | 1.506948 |
| C16 | C27 | 1.465707 |
| C17 | C21 | 1.377742 |
| C18 | H46 | 1.080932 |
| C18 | C22 | 1.380935 |
| C19 | C24 | 1.384584 |
| C19 | C23 | 1.391884 |
| C20 | C21 | 1.389087 |
| C20 | C25 | 1.492598 |
| C20 | C22 | 1.387170 |
| C21 | H47 | 1.081327 |
| C22 | H48 | 1.081334 |
| C23 | H49 | 1.083551 |
| C23 | C26 | 1.387217 |
| C24 | H50 | 1.081813 |
| C24 | C28 | 1.389054 |
| C26 | C29 | 1.392476 |
| C28 | H51 | 1.081539 |
| C28 | C29 | 1.380867 |
| C29 | H52 | 1.081972 |
| C30 | C31 | 1.385103 |
| C30 | C32 | 1.388284 |
| C31 | C33 | 1.387532 |
| C31 | H53 | 1.082460 |
| C32 | H54 | 1.082739 |
| C32 | C34 | 1.386135 |
| C33 | H55 | 1.080592 |
| C33 | C35 | 1.386256 |
| C34 | C35 | 1.387722 |
| C34 | H56 | 1.081925 |
| C35 | H57 | 1.081169 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10598598 | Eh |
| Nuclear Repulsion | 3920.06237491 | Eh |
| Electronic Energy | -6019.16836089 | Eh |
| One Electron Energy | -10673.77273012 | Eh |
| Two Electron Energy | 4654.60436923 | Eh |
| Potential Energy | -4190.96439164 | Eh |
| Kinetic Energy | 2091.85840566 | Eh |
| Virial Ratio | 2.00346466 | |
| Dispersion correction | -0.033962749 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.27900 | -34.20475 | 0.07425 |
| y | -20.82492 | 20.57019 | -0.25473 |
| z | 6.83534 | -6.04230 | 0.79304 |
| μ [Debye] | 2.12558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10598598 | Eh |
| Final Single Point Energy | -2099.13994873 | |
| Nuclear Repulsion | 3920.06237491 | Eh |
| Dispersion correction | -0.033962749 | Eh |
Report data
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